(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate

C31H30ClFN6O3 — CID 53246153

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate (PubChem CID 53246153) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate
• PubChem CID: 53246153
• Molecular Formula: C31H30ClFN6O3
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.21
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate
• SMILES: N#Cc1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)[C@H](c4ccc(Cl)cc4)C3)CC2)nn1
• InChI: InChI=1S/C31H30ClFN6O3/c32-22-3-1-20(2-4-22)27-18-38(30(40)21-13-15-37(16-14-21)29-12-7-24(17-34)35-36-29)19-28(27)39(25-8-9-25)31(41)42-26-10-5-23(33)6-11-26/h1-7,10-12,21,25,27-28H,8-9,13-16,18-19H2/t27-,28+/m0/s1
• InChIKey: FVMXLPQOYDGNOX-WUFINQPMSA-N
• XLogP: 5.02
• TPSA: 102.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate (CID 53246153) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate.

What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate is N#Cc1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)[C@H](c4ccc(Cl)cc4)C3)CC2)nn1.

What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?

The InChIKey is FVMXLPQOYDGNOX-WUFINQPMSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-22-3-1-20(2-4-22)27-18-38(30(40)21-13-15-37(16-14-21)29-12-7-24(17-34)35-36-29)19-28(27)39(25-8-9-25)31(41)42-26-10-5-23(33)6-11-26/h1-7,10-12,21,25,27-28H,8-9,13-16,18-19H2/t27-,28+/m0/s1.

What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate has a molecular weight of 589.07 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 53246153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).